USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 241 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 ASN : amide:sc= 0.893 K(o=2.1,f=-2.1) USER MOD Set 1.2: A 27 THR OG1 : rot -68:sc= 1.19 USER MOD Set 2.1: A 17 HIS : no HE2:sc= 1.05 K(o=1.9,f=-6.1!) USER MOD Set 2.2: A 20 GLN : amide:sc= 0.899 K(o=1.9,f=-4.1!) USER MOD Set 3.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 14 GLN : amide:sc= 0 X(o=0,f=-0.009) USER MOD Set 4.1: A 3 ASN : amide:sc= 1.04 X(o=2,f=1.7) USER MOD Set 4.2: A 5 SER OG : rot 180:sc= 0.357 USER MOD Set 4.3: A 6 THR OG1 : rot 180:sc= 0.582 USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 72:sc= 0.0019 USER MOD Single : A 18 LYS NZ :NH3+ 149:sc= 0.769 (180deg=-0.0642) USER MOD Single : A 21 THR OG1 : rot -10:sc= 0.39 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 4:sc= 0.263 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 42.360 29.918 25.838 1.00 0.00 N ATOM 2 CA CYS A 1 43.092 28.632 25.650 1.00 0.00 C ATOM 3 C CYS A 1 44.500 28.807 26.233 1.00 0.00 C ATOM 4 O CYS A 1 45.275 29.578 25.672 1.00 0.00 O ATOM 5 CB CYS A 1 43.123 28.226 24.178 1.00 0.00 C ATOM 6 SG CYS A 1 44.197 26.791 23.836 1.00 0.00 S ATOM 0 H1 CYS A 1 41.399 29.830 25.451 1.00 0.00 H new ATOM 0 H2 CYS A 1 42.306 30.142 26.852 1.00 0.00 H new ATOM 0 H3 CYS A 1 42.864 30.680 25.342 1.00 0.00 H new ATOM 0 HA CYS A 1 42.582 27.822 26.172 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.109 27.995 23.852 1.00 0.00 H new ATOM 0 HB3 CYS A 1 43.464 29.074 23.583 1.00 0.00 H new ATOM 11 N SER A 2 44.844 28.063 27.299 1.00 0.00 N ATOM 12 CA SER A 2 46.167 28.171 27.949 1.00 0.00 C ATOM 13 C SER A 2 47.137 27.037 27.665 1.00 0.00 C ATOM 14 O SER A 2 48.338 27.267 27.601 1.00 0.00 O ATOM 15 CB SER A 2 45.980 28.322 29.486 1.00 0.00 C ATOM 16 OG SER A 2 45.012 29.309 29.767 1.00 0.00 O ATOM 0 H SER A 2 44.224 27.378 27.731 1.00 0.00 H new ATOM 0 HA SER A 2 46.628 29.055 27.507 1.00 0.00 H new ATOM 0 HB2 SER A 2 45.673 27.369 29.917 1.00 0.00 H new ATOM 0 HB3 SER A 2 46.929 28.591 29.950 1.00 0.00 H new ATOM 0 HG SER A 2 44.903 29.393 30.737 1.00 0.00 H new ATOM 22 N ASN A 3 46.643 25.815 27.432 1.00 0.00 N ATOM 23 CA ASN A 3 47.412 24.622 27.062 1.00 0.00 C ATOM 24 C ASN A 3 46.704 23.919 25.904 1.00 0.00 C ATOM 25 O ASN A 3 45.621 23.361 26.097 1.00 0.00 O ATOM 26 CB ASN A 3 47.575 23.701 28.296 1.00 0.00 C ATOM 27 CG ASN A 3 48.225 22.399 27.857 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.144 22.366 27.061 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.721 21.263 28.273 1.00 0.00 N ATOM 0 H ASN A 3 45.644 25.622 27.500 1.00 0.00 H new ATOM 0 HA ASN A 3 48.414 24.896 26.731 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.187 24.191 29.054 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.604 23.503 28.749 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.100 20.381 27.929 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.950 21.261 28.941 1.00 0.00 H new ATOM 36 N LEU A 4 47.352 23.873 24.736 1.00 0.00 N ATOM 37 CA LEU A 4 46.807 23.318 23.498 1.00 0.00 C ATOM 38 C LEU A 4 46.204 21.908 23.616 1.00 0.00 C ATOM 39 O LEU A 4 45.100 21.696 23.107 1.00 0.00 O ATOM 40 CB LEU A 4 47.854 23.447 22.373 1.00 0.00 C ATOM 41 CG LEU A 4 47.270 23.409 20.945 1.00 0.00 C ATOM 42 CD1 LEU A 4 46.333 24.586 20.671 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.412 23.492 19.932 1.00 0.00 C ATOM 0 H LEU A 4 48.300 24.233 24.625 1.00 0.00 H new ATOM 0 HA LEU A 4 45.934 23.918 23.241 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.396 24.383 22.505 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.580 22.641 22.476 1.00 0.00 H new ATOM 0 HG LEU A 4 46.708 22.479 20.854 1.00 0.00 H new ATOM 0 HD11 LEU A 4 45.948 24.515 19.654 1.00 0.00 H new ATOM 0 HD12 LEU A 4 45.502 24.562 21.376 1.00 0.00 H new ATOM 0 HD13 LEU A 4 46.880 25.521 20.787 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.005 23.465 18.921 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.961 24.422 20.078 1.00 0.00 H new ATOM 0 HD23 LEU A 4 49.086 22.647 20.074 1.00 0.00 H new ATOM 55 N SER A 5 46.865 20.945 24.302 1.00 0.00 N ATOM 56 CA SER A 5 46.298 19.601 24.477 1.00 0.00 C ATOM 57 C SER A 5 44.967 19.652 25.239 1.00 0.00 C ATOM 58 O SER A 5 43.976 19.082 24.780 1.00 0.00 O ATOM 59 CB SER A 5 47.291 18.626 25.135 1.00 0.00 C ATOM 60 OG SER A 5 47.683 19.031 26.433 1.00 0.00 O ATOM 0 H SER A 5 47.779 21.078 24.735 1.00 0.00 H new ATOM 0 HA SER A 5 46.095 19.211 23.480 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.838 17.636 25.190 1.00 0.00 H new ATOM 0 HB3 SER A 5 48.176 18.537 24.505 1.00 0.00 H new ATOM 0 HG SER A 5 48.311 18.377 26.804 1.00 0.00 H new ATOM 66 N THR A 6 44.900 20.420 26.332 1.00 0.00 N ATOM 67 CA THR A 6 43.672 20.605 27.127 1.00 0.00 C ATOM 68 C THR A 6 42.600 21.303 26.302 1.00 0.00 C ATOM 69 O THR A 6 41.422 20.972 26.417 1.00 0.00 O ATOM 70 CB THR A 6 43.946 21.386 28.424 1.00 0.00 C ATOM 71 OG1 THR A 6 45.046 20.827 29.115 1.00 0.00 O ATOM 72 CG2 THR A 6 42.771 21.346 29.401 1.00 0.00 C ATOM 0 H THR A 6 45.701 20.937 26.696 1.00 0.00 H new ATOM 0 HA THR A 6 43.311 19.615 27.407 1.00 0.00 H new ATOM 0 HB THR A 6 44.133 22.413 28.109 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.209 21.336 29.937 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.023 21.914 30.297 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.891 21.783 28.930 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.560 20.312 29.674 1.00 0.00 H new ATOM 80 N CYS A 7 42.961 22.253 25.421 1.00 0.00 N ATOM 81 CA CYS A 7 42.017 22.939 24.543 1.00 0.00 C ATOM 82 C CYS A 7 41.360 21.945 23.560 1.00 0.00 C ATOM 83 O CYS A 7 40.139 21.945 23.398 1.00 0.00 O ATOM 84 CB CYS A 7 42.694 24.128 23.842 1.00 0.00 C ATOM 85 SG CYS A 7 43.416 25.320 25.001 1.00 0.00 S ATOM 0 H CYS A 7 43.926 22.563 25.303 1.00 0.00 H new ATOM 0 HA CYS A 7 41.208 23.355 25.144 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.476 23.755 23.180 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.962 24.637 23.215 1.00 0.00 H new ATOM 90 N VAL A 8 42.156 21.064 22.933 1.00 0.00 N ATOM 91 CA VAL A 8 41.634 20.038 22.027 1.00 0.00 C ATOM 92 C VAL A 8 40.691 19.104 22.793 1.00 0.00 C ATOM 93 O VAL A 8 39.632 18.763 22.283 1.00 0.00 O ATOM 94 CB VAL A 8 42.797 19.258 21.329 1.00 0.00 C ATOM 95 CG1 VAL A 8 42.323 18.030 20.531 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.542 20.176 20.345 1.00 0.00 C ATOM 0 H VAL A 8 43.170 21.045 23.041 1.00 0.00 H new ATOM 0 HA VAL A 8 41.062 20.519 21.233 1.00 0.00 H new ATOM 0 HB VAL A 8 43.442 18.919 22.140 1.00 0.00 H new ATOM 0 HG11 VAL A 8 43.182 17.539 20.075 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.820 17.333 21.201 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.631 18.348 19.751 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.348 19.619 19.867 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.848 20.534 19.585 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.959 21.026 20.885 1.00 0.00 H new ATOM 106 N LEU A 9 41.064 18.690 24.015 1.00 0.00 N ATOM 107 CA LEU A 9 40.228 17.843 24.885 1.00 0.00 C ATOM 108 C LEU A 9 38.923 18.585 25.198 1.00 0.00 C ATOM 109 O LEU A 9 37.844 17.994 25.165 1.00 0.00 O ATOM 110 CB LEU A 9 41.019 17.408 26.110 1.00 0.00 C ATOM 111 CG LEU A 9 42.143 16.401 25.821 1.00 0.00 C ATOM 112 CD1 LEU A 9 43.071 16.287 27.027 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.601 15.008 25.509 1.00 0.00 C ATOM 0 H LEU A 9 41.962 18.935 24.432 1.00 0.00 H new ATOM 0 HA LEU A 9 39.945 16.918 24.383 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.452 18.291 26.579 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.332 16.968 26.833 1.00 0.00 H new ATOM 0 HG LEU A 9 42.681 16.774 24.950 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.863 15.571 26.810 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.511 17.261 27.241 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.502 15.948 27.893 1.00 0.00 H new ATOM 0 HD21 LEU A 9 42.432 14.330 25.311 1.00 0.00 H new ATOM 0 HD22 LEU A 9 41.028 14.641 26.361 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.956 15.057 24.632 1.00 0.00 H new ATOM 125 N GLY A 10 38.991 19.907 25.433 1.00 0.00 N ATOM 126 CA GLY A 10 37.840 20.770 25.758 1.00 0.00 C ATOM 127 C GLY A 10 36.878 20.731 24.562 1.00 0.00 C ATOM 128 O GLY A 10 35.669 20.598 24.742 1.00 0.00 O ATOM 0 H GLY A 10 39.872 20.420 25.401 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.342 20.419 26.662 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.169 21.791 25.951 1.00 0.00 H new ATOM 132 N LYS A 11 37.387 20.774 23.311 1.00 0.00 N ATOM 133 CA LYS A 11 36.566 20.720 22.086 1.00 0.00 C ATOM 134 C LYS A 11 35.916 19.354 21.961 1.00 0.00 C ATOM 135 O LYS A 11 34.750 19.296 21.576 1.00 0.00 O ATOM 136 CB LYS A 11 37.405 21.053 20.835 1.00 0.00 C ATOM 137 CG LYS A 11 37.812 22.532 20.724 1.00 0.00 C ATOM 138 CD LYS A 11 36.624 23.474 20.481 1.00 0.00 C ATOM 139 CE LYS A 11 37.168 24.873 20.188 1.00 0.00 C ATOM 140 NZ LYS A 11 36.080 25.864 20.002 1.00 0.00 N ATOM 0 H LYS A 11 38.387 20.848 23.124 1.00 0.00 H new ATOM 0 HA LYS A 11 35.783 21.475 22.160 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.306 20.439 20.842 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.837 20.776 19.946 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.322 22.831 21.640 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.528 22.644 19.910 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.023 23.118 19.644 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.973 23.496 21.355 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.812 25.191 21.008 1.00 0.00 H new ATOM 0 HE3 LYS A 11 37.787 24.841 19.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.492 26.799 19.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.480 25.575 19.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 35.504 25.914 20.867 1.00 0.00 H new ATOM 154 N LEU A 12 36.615 18.261 22.299 1.00 0.00 N ATOM 155 CA LEU A 12 36.019 16.913 22.264 1.00 0.00 C ATOM 156 C LEU A 12 34.829 16.845 23.251 1.00 0.00 C ATOM 157 O LEU A 12 33.764 16.331 22.893 1.00 0.00 O ATOM 158 CB LEU A 12 37.089 15.854 22.550 1.00 0.00 C ATOM 159 CG LEU A 12 38.083 15.654 21.387 1.00 0.00 C ATOM 160 CD1 LEU A 12 39.335 14.905 21.851 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.461 14.860 20.233 1.00 0.00 C ATOM 0 H LEU A 12 37.590 18.281 22.599 1.00 0.00 H new ATOM 0 HA LEU A 12 35.628 16.703 21.269 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.642 16.140 23.445 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.600 14.904 22.767 1.00 0.00 H new ATOM 0 HG LEU A 12 38.347 16.653 21.041 1.00 0.00 H new ATOM 0 HD11 LEU A 12 40.016 14.779 21.010 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.830 15.476 22.637 1.00 0.00 H new ATOM 0 HD13 LEU A 12 39.051 13.926 22.237 1.00 0.00 H new ATOM 0 HD21 LEU A 12 38.195 14.742 19.435 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.154 13.878 20.591 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.592 15.395 19.850 1.00 0.00 H new ATOM 173 N SER A 13 34.978 17.440 24.447 1.00 0.00 N ATOM 174 CA SER A 13 33.895 17.471 25.445 1.00 0.00 C ATOM 175 C SER A 13 32.750 18.348 24.903 1.00 0.00 C ATOM 176 O SER A 13 31.591 17.973 25.062 1.00 0.00 O ATOM 177 CB SER A 13 34.385 18.043 26.748 1.00 0.00 C ATOM 178 OG SER A 13 35.402 17.235 27.309 1.00 0.00 O ATOM 0 H SER A 13 35.835 17.905 24.746 1.00 0.00 H new ATOM 0 HA SER A 13 33.547 16.454 25.624 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.766 19.051 26.586 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.554 18.125 27.448 1.00 0.00 H new ATOM 0 HG SER A 13 36.225 17.334 26.786 1.00 0.00 H new ATOM 184 N GLN A 14 33.060 19.470 24.226 1.00 0.00 N ATOM 185 CA GLN A 14 32.079 20.364 23.593 1.00 0.00 C ATOM 186 C GLN A 14 31.295 19.633 22.473 1.00 0.00 C ATOM 187 O GLN A 14 30.082 19.830 22.404 1.00 0.00 O ATOM 188 CB GLN A 14 32.802 21.605 23.040 1.00 0.00 C ATOM 189 CG GLN A 14 31.839 22.713 22.586 1.00 0.00 C ATOM 190 CD GLN A 14 32.546 23.845 21.835 1.00 0.00 C ATOM 191 OE1 GLN A 14 33.579 24.370 22.224 1.00 0.00 O ATOM 192 NE2 GLN A 14 31.963 24.328 20.763 1.00 0.00 N ATOM 0 H GLN A 14 34.022 19.785 24.103 1.00 0.00 H new ATOM 0 HA GLN A 14 31.353 20.678 24.342 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.467 22.002 23.807 1.00 0.00 H new ATOM 0 HB3 GLN A 14 33.427 21.308 22.198 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.072 22.280 21.943 1.00 0.00 H new ATOM 0 HG3 GLN A 14 31.329 23.124 23.457 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.100 23.907 20.418 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.373 25.124 20.274 1.00 0.00 H new ATOM 201 N GLU A 15 31.936 18.776 21.664 1.00 0.00 N ATOM 202 CA GLU A 15 31.288 17.985 20.611 1.00 0.00 C ATOM 203 C GLU A 15 30.238 17.048 21.237 1.00 0.00 C ATOM 204 O GLU A 15 29.082 17.071 20.806 1.00 0.00 O ATOM 205 CB GLU A 15 32.327 17.165 19.824 1.00 0.00 C ATOM 206 CG GLU A 15 33.275 17.994 18.942 1.00 0.00 C ATOM 207 CD GLU A 15 32.781 18.109 17.495 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.955 19.009 17.220 1.00 0.00 O ATOM 209 OE2 GLU A 15 33.194 17.281 16.659 1.00 0.00 O ATOM 0 H GLU A 15 32.941 18.611 21.726 1.00 0.00 H new ATOM 0 HA GLU A 15 30.796 18.667 19.917 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.924 16.588 20.531 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.800 16.449 19.193 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.381 18.992 19.367 1.00 0.00 H new ATOM 0 HG3 GLU A 15 34.265 17.538 18.949 1.00 0.00 H new ATOM 216 N LEU A 16 30.610 16.305 22.296 1.00 0.00 N ATOM 217 CA LEU A 16 29.700 15.414 23.024 1.00 0.00 C ATOM 218 C LEU A 16 28.578 16.225 23.701 1.00 0.00 C ATOM 219 O LEU A 16 27.413 15.836 23.607 1.00 0.00 O ATOM 220 CB LEU A 16 30.489 14.614 24.066 1.00 0.00 C ATOM 221 CG LEU A 16 31.436 13.564 23.479 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.410 13.075 24.548 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.681 12.349 22.947 1.00 0.00 C ATOM 0 H LEU A 16 31.559 16.309 22.670 1.00 0.00 H new ATOM 0 HA LEU A 16 29.239 14.722 22.319 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.069 15.308 24.675 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.785 14.117 24.733 1.00 0.00 H new ATOM 0 HG LEU A 16 31.967 14.045 22.658 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.078 12.329 24.118 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.996 13.916 24.918 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.852 12.631 25.372 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.391 11.629 22.540 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.119 11.886 23.758 1.00 0.00 H new ATOM 0 HD23 LEU A 16 29.993 12.663 22.163 1.00 0.00 H new ATOM 235 N HIS A 17 28.892 17.401 24.267 1.00 0.00 N ATOM 236 CA HIS A 17 27.909 18.277 24.904 1.00 0.00 C ATOM 237 C HIS A 17 26.851 18.782 23.904 1.00 0.00 C ATOM 238 O HIS A 17 25.660 18.671 24.192 1.00 0.00 O ATOM 239 CB HIS A 17 28.626 19.414 25.653 1.00 0.00 C ATOM 240 CG HIS A 17 27.789 20.055 26.739 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.938 19.403 27.609 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.834 21.371 27.124 1.00 0.00 C ATOM 243 CE1 HIS A 17 26.456 20.317 28.472 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.972 21.533 28.217 1.00 0.00 N ATOM 0 H HIS A 17 29.843 17.769 24.293 1.00 0.00 H new ATOM 0 HA HIS A 17 27.352 17.700 25.642 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.542 19.023 26.096 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.921 20.180 24.935 1.00 0.00 H new ATOM 0 HD1 HIS A 17 26.715 18.408 27.600 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.429 22.146 26.665 1.00 0.00 H new ATOM 0 HE1 HIS A 17 25.751 20.103 29.262 1.00 0.00 H new ATOM 252 N LYS A 18 27.232 19.274 22.701 1.00 0.00 N ATOM 253 CA LYS A 18 26.222 19.707 21.703 1.00 0.00 C ATOM 254 C LYS A 18 25.401 18.503 21.219 1.00 0.00 C ATOM 255 O LYS A 18 24.232 18.670 20.885 1.00 0.00 O ATOM 256 CB LYS A 18 26.817 20.536 20.550 1.00 0.00 C ATOM 257 CG LYS A 18 27.786 19.772 19.639 1.00 0.00 C ATOM 258 CD LYS A 18 28.150 20.528 18.347 1.00 0.00 C ATOM 259 CE LYS A 18 29.224 19.687 17.651 1.00 0.00 C ATOM 260 NZ LYS A 18 29.695 20.219 16.349 1.00 0.00 N ATOM 0 H LYS A 18 28.202 19.380 22.403 1.00 0.00 H new ATOM 0 HA LYS A 18 25.541 20.395 22.204 1.00 0.00 H new ATOM 0 HB2 LYS A 18 26.000 20.925 19.942 1.00 0.00 H new ATOM 0 HB3 LYS A 18 27.338 21.396 20.971 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.700 19.558 20.194 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.342 18.812 19.375 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.276 20.650 17.708 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.523 21.527 18.572 1.00 0.00 H new ATOM 0 HE2 LYS A 18 30.080 19.594 18.319 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.832 18.682 17.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.691 19.955 16.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.117 19.820 15.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.607 21.255 16.345 1.00 0.00 H new ATOM 274 N LEU A 19 25.984 17.294 21.232 1.00 0.00 N ATOM 275 CA LEU A 19 25.273 16.071 20.859 1.00 0.00 C ATOM 276 C LEU A 19 24.169 15.759 21.879 1.00 0.00 C ATOM 277 O LEU A 19 23.180 15.133 21.517 1.00 0.00 O ATOM 278 CB LEU A 19 26.287 14.930 20.648 1.00 0.00 C ATOM 279 CG LEU A 19 25.826 13.813 19.692 1.00 0.00 C ATOM 280 CD1 LEU A 19 25.685 14.302 18.249 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.856 12.684 19.681 1.00 0.00 C ATOM 0 H LEU A 19 26.956 17.142 21.500 1.00 0.00 H new ATOM 0 HA LEU A 19 24.757 16.202 19.908 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.214 15.355 20.264 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.517 14.486 21.616 1.00 0.00 H new ATOM 0 HG LEU A 19 24.855 13.476 20.055 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.358 13.477 17.616 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.949 15.105 18.207 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.647 14.672 17.895 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.526 11.897 19.004 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.818 13.072 19.345 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.961 12.277 20.687 1.00 0.00 H new ATOM 293 N GLN A 20 24.327 16.166 23.150 1.00 0.00 N ATOM 294 CA GLN A 20 23.317 15.978 24.207 1.00 0.00 C ATOM 295 C GLN A 20 22.157 16.965 24.030 1.00 0.00 C ATOM 296 O GLN A 20 21.011 16.609 24.288 1.00 0.00 O ATOM 297 CB GLN A 20 23.876 16.251 25.611 1.00 0.00 C ATOM 298 CG GLN A 20 24.965 15.322 26.157 1.00 0.00 C ATOM 299 CD GLN A 20 25.370 15.837 27.548 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.291 16.631 27.705 1.00 0.00 O ATOM 301 NE2 GLN A 20 24.665 15.452 28.600 1.00 0.00 N ATOM 0 H GLN A 20 25.169 16.640 23.477 1.00 0.00 H new ATOM 0 HA GLN A 20 22.997 14.940 24.118 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.272 17.266 25.619 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.040 16.230 26.311 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.596 14.298 26.221 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.826 15.309 25.489 1.00 0.00 H new ATOM 0 HE21 GLN A 20 23.896 14.792 28.485 1.00 0.00 H new ATOM 0 HE22 GLN A 20 24.891 15.815 29.526 1.00 0.00 H new ATOM 310 N THR A 21 22.469 18.206 23.649 1.00 0.00 N ATOM 311 CA THR A 21 21.455 19.242 23.434 1.00 0.00 C ATOM 312 C THR A 21 20.625 19.066 22.157 1.00 0.00 C ATOM 313 O THR A 21 19.404 19.243 22.192 1.00 0.00 O ATOM 314 CB THR A 21 22.036 20.666 23.478 1.00 0.00 C ATOM 315 OG1 THR A 21 23.033 20.889 22.509 1.00 0.00 O ATOM 316 CG2 THR A 21 22.669 20.969 24.835 1.00 0.00 C ATOM 0 H THR A 21 23.425 18.520 23.482 1.00 0.00 H new ATOM 0 HA THR A 21 20.778 19.109 24.277 1.00 0.00 H new ATOM 0 HB THR A 21 21.184 21.317 23.282 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.275 20.038 22.086 1.00 0.00 H new ATOM 0 HG21 THR A 21 23.069 21.983 24.831 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.914 20.880 25.617 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.475 20.261 25.027 1.00 0.00 H new ATOM 324 N TYR A 22 21.261 18.717 21.034 1.00 0.00 N ATOM 325 CA TYR A 22 20.601 18.581 19.728 1.00 0.00 C ATOM 326 C TYR A 22 19.250 17.810 19.738 1.00 0.00 C ATOM 327 O TYR A 22 18.271 18.352 19.216 1.00 0.00 O ATOM 328 CB TYR A 22 21.593 18.070 18.676 1.00 0.00 C ATOM 329 CG TYR A 22 21.092 17.983 17.228 1.00 0.00 C ATOM 330 CD1 TYR A 22 20.368 19.054 16.672 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.369 16.845 16.427 1.00 0.00 C ATOM 332 CE1 TYR A 22 19.914 19.001 15.341 1.00 0.00 C ATOM 333 CE2 TYR A 22 20.918 16.785 15.087 1.00 0.00 C ATOM 334 CZ TYR A 22 20.195 17.874 14.539 1.00 0.00 C ATOM 335 OH TYR A 22 19.745 17.869 13.253 1.00 0.00 O ATOM 0 H TYR A 22 22.261 18.518 21.004 1.00 0.00 H new ATOM 0 HA TYR A 22 20.291 19.586 19.443 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.468 18.719 18.693 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.926 17.077 18.979 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.158 19.926 17.273 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.928 16.019 16.843 1.00 0.00 H new ATOM 0 HE1 TYR A 22 19.349 19.825 14.932 1.00 0.00 H new ATOM 0 HE2 TYR A 22 21.124 15.913 14.484 1.00 0.00 H new ATOM 0 HH TYR A 22 20.011 17.033 12.817 1.00 0.00 H new ATOM 345 N PRO A 23 19.116 16.621 20.378 1.00 0.00 N ATOM 346 CA PRO A 23 17.851 15.866 20.490 1.00 0.00 C ATOM 347 C PRO A 23 16.697 16.602 21.208 1.00 0.00 C ATOM 348 O PRO A 23 15.565 16.130 21.141 1.00 0.00 O ATOM 349 CB PRO A 23 18.201 14.593 21.278 1.00 0.00 C ATOM 350 CG PRO A 23 19.694 14.384 21.031 1.00 0.00 C ATOM 351 CD PRO A 23 20.194 15.824 20.964 1.00 0.00 C ATOM 0 HA PRO A 23 17.474 15.688 19.483 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.988 14.713 22.340 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.619 13.739 20.931 1.00 0.00 H new ATOM 0 HG2 PRO A 23 20.168 13.822 21.835 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.885 13.840 20.106 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.449 16.191 21.958 1.00 0.00 H new ATOM 0 HD3 PRO A 23 21.097 15.891 20.358 1.00 0.00 H new ATOM 359 N ARG A 24 16.962 17.719 21.910 1.00 0.00 N ATOM 360 CA ARG A 24 15.962 18.512 22.654 1.00 0.00 C ATOM 361 C ARG A 24 15.886 19.977 22.185 1.00 0.00 C ATOM 362 O ARG A 24 14.829 20.598 22.285 1.00 0.00 O ATOM 363 CB ARG A 24 16.237 18.389 24.169 1.00 0.00 C ATOM 364 CG ARG A 24 15.156 19.059 25.032 1.00 0.00 C ATOM 365 CD ARG A 24 15.332 18.755 26.530 1.00 0.00 C ATOM 366 NE ARG A 24 14.341 19.498 27.339 1.00 0.00 N ATOM 367 CZ ARG A 24 13.092 19.146 27.623 1.00 0.00 C ATOM 368 NH1 ARG A 24 12.594 17.972 27.333 1.00 0.00 N ATOM 369 NH2 ARG A 24 12.295 19.994 28.219 1.00 0.00 N ATOM 0 H ARG A 24 17.903 18.107 21.978 1.00 0.00 H new ATOM 0 HA ARG A 24 14.975 18.102 22.442 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.305 17.334 24.436 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.204 18.838 24.395 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.187 20.137 24.876 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.173 18.718 24.708 1.00 0.00 H new ATOM 0 HD2 ARG A 24 15.220 17.685 26.704 1.00 0.00 H new ATOM 0 HD3 ARG A 24 16.340 19.025 26.844 1.00 0.00 H new ATOM 0 HE ARG A 24 14.655 20.388 27.725 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.172 17.274 26.866 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.627 17.754 27.574 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.633 20.924 28.465 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.336 19.725 28.438 1.00 0.00 H new ATOM 383 N THR A 25 16.968 20.544 21.648 1.00 0.00 N ATOM 384 CA THR A 25 17.013 21.915 21.114 1.00 0.00 C ATOM 385 C THR A 25 18.202 22.110 20.169 1.00 0.00 C ATOM 386 O THR A 25 19.337 21.754 20.482 1.00 0.00 O ATOM 387 CB THR A 25 17.015 22.963 22.248 1.00 0.00 C ATOM 388 OG1 THR A 25 17.031 24.268 21.717 1.00 0.00 O ATOM 389 CG2 THR A 25 18.193 22.871 23.218 1.00 0.00 C ATOM 0 H THR A 25 17.860 20.055 21.568 1.00 0.00 H new ATOM 0 HA THR A 25 16.105 22.067 20.531 1.00 0.00 H new ATOM 0 HB THR A 25 16.104 22.744 22.805 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.030 24.919 22.449 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.102 23.649 23.976 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.192 21.893 23.700 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.126 23.005 22.671 1.00 0.00 H new ATOM 397 N ASN A 26 17.928 22.675 18.987 1.00 0.00 N ATOM 398 CA ASN A 26 18.924 23.005 17.962 1.00 0.00 C ATOM 399 C ASN A 26 19.264 24.514 17.931 1.00 0.00 C ATOM 400 O ASN A 26 20.405 24.873 17.630 1.00 0.00 O ATOM 401 CB ASN A 26 18.412 22.484 16.603 1.00 0.00 C ATOM 402 CG ASN A 26 17.026 22.996 16.231 1.00 0.00 C ATOM 403 OD1 ASN A 26 16.800 24.181 16.046 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.040 22.133 16.156 1.00 0.00 N ATOM 0 H ASN A 26 16.978 22.922 18.710 1.00 0.00 H new ATOM 0 HA ASN A 26 19.867 22.513 18.203 1.00 0.00 H new ATOM 0 HB2 ASN A 26 19.117 22.774 15.824 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.393 21.394 16.626 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.095 22.455 15.945 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.218 21.140 16.309 1.00 0.00 H new ATOM 411 N THR A 27 18.284 25.367 18.264 1.00 0.00 N ATOM 412 CA THR A 27 18.284 26.836 18.297 1.00 0.00 C ATOM 413 C THR A 27 17.227 27.324 19.314 1.00 0.00 C ATOM 414 O THR A 27 16.354 26.539 19.704 1.00 0.00 O ATOM 415 CB THR A 27 17.906 27.415 16.910 1.00 0.00 C ATOM 416 OG1 THR A 27 16.674 26.899 16.445 1.00 0.00 O ATOM 417 CG2 THR A 27 18.937 27.146 15.813 1.00 0.00 C ATOM 0 H THR A 27 17.374 25.004 18.547 1.00 0.00 H new ATOM 0 HA THR A 27 19.283 27.170 18.577 1.00 0.00 H new ATOM 0 HB THR A 27 17.851 28.489 17.088 1.00 0.00 H new ATOM 0 HG1 THR A 27 16.776 25.947 16.236 1.00 0.00 H new ATOM 0 HG21 THR A 27 18.594 27.585 14.876 1.00 0.00 H new ATOM 0 HG22 THR A 27 19.892 27.590 16.094 1.00 0.00 H new ATOM 0 HG23 THR A 27 19.061 26.071 15.686 1.00 0.00 H new ATOM 425 N GLY A 28 17.294 28.592 19.768 1.00 0.00 N ATOM 426 CA GLY A 28 16.293 29.165 20.693 1.00 0.00 C ATOM 427 C GLY A 28 16.760 30.070 21.843 1.00 0.00 C ATOM 428 O GLY A 28 16.054 31.023 22.173 1.00 0.00 O ATOM 0 H GLY A 28 18.035 29.243 19.508 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.584 29.737 20.094 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.742 28.334 21.134 1.00 0.00 H new ATOM 432 N SER A 29 17.885 29.773 22.509 1.00 0.00 N ATOM 433 CA SER A 29 18.396 30.576 23.648 1.00 0.00 C ATOM 434 C SER A 29 19.926 30.492 23.736 1.00 0.00 C ATOM 435 O SER A 29 20.464 29.422 24.035 1.00 0.00 O ATOM 436 CB SER A 29 17.806 30.090 24.978 1.00 0.00 C ATOM 437 OG SER A 29 16.423 30.361 25.041 1.00 0.00 O ATOM 0 H SER A 29 18.472 28.971 22.279 1.00 0.00 H new ATOM 0 HA SER A 29 18.093 31.608 23.470 1.00 0.00 H new ATOM 0 HB2 SER A 29 17.977 29.019 25.087 1.00 0.00 H new ATOM 0 HB3 SER A 29 18.315 30.580 25.808 1.00 0.00 H new ATOM 0 HG SER A 29 16.126 30.748 24.191 1.00 0.00 H new ATOM 443 N GLY A 30 20.622 31.618 23.517 1.00 0.00 N ATOM 444 CA GLY A 30 22.093 31.689 23.512 1.00 0.00 C ATOM 445 C GLY A 30 22.698 31.591 22.097 1.00 0.00 C ATOM 446 O GLY A 30 21.972 31.575 21.102 1.00 0.00 O ATOM 0 H GLY A 30 20.174 32.517 23.336 1.00 0.00 H new ATOM 0 HA2 GLY A 30 22.407 32.626 23.971 1.00 0.00 H new ATOM 0 HA3 GLY A 30 22.492 30.883 24.128 1.00 0.00 H new ATOM 450 N THR A 31 24.035 31.560 22.027 1.00 0.00 N ATOM 451 CA THR A 31 24.788 31.430 20.776 1.00 0.00 C ATOM 452 C THR A 31 26.013 30.532 20.997 1.00 0.00 C ATOM 453 O THR A 31 26.895 30.908 21.772 1.00 0.00 O ATOM 454 CB THR A 31 25.114 32.815 20.171 1.00 0.00 C ATOM 455 OG1 THR A 31 25.809 32.630 18.946 1.00 0.00 O ATOM 456 CG2 THR A 31 25.938 33.773 21.043 1.00 0.00 C ATOM 0 H THR A 31 24.632 31.626 22.852 1.00 0.00 H new ATOM 0 HA THR A 31 24.174 30.935 20.024 1.00 0.00 H new ATOM 0 HB THR A 31 24.142 33.294 20.055 1.00 0.00 H new ATOM 0 HG1 THR A 31 26.019 33.503 18.554 1.00 0.00 H new ATOM 0 HG21 THR A 31 26.098 34.708 20.505 1.00 0.00 H new ATOM 0 HG22 THR A 31 25.401 33.975 21.970 1.00 0.00 H new ATOM 0 HG23 THR A 31 26.901 33.318 21.274 1.00 0.00 H new ATOM 464 N PRO A 32 26.130 29.368 20.326 1.00 0.00 N ATOM 465 CA PRO A 32 27.295 28.476 20.422 1.00 0.00 C ATOM 466 C PRO A 32 28.656 29.074 19.995 1.00 0.00 C ATOM 467 O PRO A 32 29.680 28.435 20.221 1.00 0.00 O ATOM 468 CB PRO A 32 26.964 27.247 19.543 1.00 0.00 C ATOM 469 CG PRO A 32 25.445 27.278 19.403 1.00 0.00 C ATOM 470 CD PRO A 32 25.139 28.781 19.427 1.00 0.00 C ATOM 0 HA PRO A 32 27.442 28.245 21.477 1.00 0.00 H new ATOM 0 HB2 PRO A 32 27.454 27.310 18.571 1.00 0.00 H new ATOM 0 HB3 PRO A 32 27.301 26.322 20.010 1.00 0.00 H new ATOM 0 HG2 PRO A 32 25.114 26.811 18.475 1.00 0.00 H new ATOM 0 HG3 PRO A 32 24.952 26.750 20.219 1.00 0.00 H new ATOM 0 HD2 PRO A 32 25.211 29.212 18.428 1.00 0.00 H new ATOM 0 HD3 PRO A 32 24.126 28.969 19.783 1.00 0.00 H new HETATM 478 N NH2 A 33 28.685 30.246 19.344 1.00 0.00 N TER 481 NH2 A 33